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= ">=0.2.5" }, { name = "znjson", specifier = ">=0.2.6" }, ] +provides-extras = ["mcp"] [package.metadata.requires-dev] dev = [ diff --git a/zntrack/__init__.py b/zntrack/__init__.py index 76d08a30..1b6c6870 100644 --- a/zntrack/__init__.py +++ b/zntrack/__init__.py @@ -2,7 +2,7 @@ import logging import sys -from zntrack import config +from zntrack import config, entrypoints from zntrack.add import add from zntrack.apply import apply from zntrack.config import NOT_AVAILABLE, FieldTypes diff --git a/zntrack/entrypoints.py b/zntrack/entrypoints.py new file mode 100644 index 00000000..a1602c9d --- /dev/null +++ b/zntrack/entrypoints.py @@ -0,0 +1,42 @@ +"""Entry points discovery for ZnTrack nodes. + +This module provides functionality to discover and load all packages +that have registered entry points under 'zntrack.nodes'. +""" + +import importlib +import importlib.metadata +import logging +from collections import defaultdict + +log = logging.getLogger(__name__) + + +def get_registered_nodes(group: str = "zntrack.nodes") -> dict[str, list[str]]: + """Get all packages that registered into [project.entry-points.'zntrack.nodes'].""" + registered_nodes = defaultdict(list) + + try: + # Get all entry points for the 'zntrack.nodes' group + entry_points = importlib.metadata.entry_points(group=group) + + for entry_point in entry_points: + try: + # Load the function registered at this entry point + nodes_func = entry_point.load() + + # Call the function to get the dictionary of module -> node names + nodes_dict = nodes_func() + + for module_name, node_names in nodes_dict.items(): + module_name = module_name.replace("-", "_") # Normalize module names + registered_nodes[module_name].extend(node_names) + + except Exception as e: + log.error(f"Failed to load entry point '{entry_point.name}': {e}") + continue + + except Exception as e: + log.error(f"Failed to discover entry points: {e}") + + return dict(registered_nodes) diff --git a/zntrack/examples/__init__.py b/zntrack/examples/__init__.py index 78b09d54..ccbc5899 100644 --- a/zntrack/examples/__init__.py +++ b/zntrack/examples/__init__.py @@ -57,7 +57,6 @@ ] -def nodes() -> list[Node]: +def nodes() -> dict[str, list[str]]: """Return the available nodes, grouped into categories.""" - - return [globals()[name] for name in __all__] + return {"zntrack.examples": __all__} diff --git a/zntrack/mcp/__init__.py b/zntrack/mcp/__init__.py new file mode 100644 index 00000000..2f244d34 --- /dev/null +++ b/zntrack/mcp/__init__.py @@ -0,0 +1,16 @@ +"""ZnTrack Model Context Provider (MCP) integration. + +Example +------- +To connect the ZnTrack MCP server to claude code at the current working directory, run: + +```bash +bunx @anthropic-ai/claude-code mcp add zntrack-server -- uv run \ + --project "$(pwd)" zntrack-mcp +bunx @anthropic-ai/claude-code +``` +""" + +from zntrack.mcp.server import mcp + +__all__ = ["mcp"] diff --git a/zntrack/mcp/resources/graph_getting_started.md b/zntrack/mcp/resources/graph_getting_started.md new file mode 100644 index 00000000..2704efba --- /dev/null +++ b/zntrack/mcp/resources/graph_getting_started.md @@ -0,0 +1,13 @@ +```python +import zntrack +from package import Node1, Node2 + +project = zntrack.Project() + +with project: + node1 = Node1(param="value1") + node2 = Node2(input=node1.output) + +if __name__ == "__main__": + project.build() +``` diff --git a/zntrack/mcp/resources/graph_with_groups.md b/zntrack/mcp/resources/graph_with_groups.md new file mode 100644 index 00000000..d4f9665a --- /dev/null +++ b/zntrack/mcp/resources/graph_with_groups.md @@ -0,0 +1,18 @@ +```python +import zntrack +from package import Node1, Node2 + +project = zntrack.Project() + +with zntrack.group("group1"): + node1 = Node1(param="value1") + +with zntrack.group("group2"): + node2 = Node2(input=node1.output) + +with project.group("group1", "nested"): + node3 = Node1(param="value2") + +if __name__ == "__main__": + project.build() +``` diff --git a/zntrack/mcp/resources/node_getting_started.md b/zntrack/mcp/resources/node_getting_started.md new file mode 100644 index 00000000..c38c8ae2 --- /dev/null +++ b/zntrack/mcp/resources/node_getting_started.md @@ -0,0 +1,25 @@ +```py +import zntrack +from pathlib import Path + +class MyNode(zntrack.Node): + parameter: dict = zntrack.params() + output: Path = zntrack.outs_path(zntrack.nwd / "file.txt") + + def run(self) -> None: + self.output.parent.mkdir(parents=True, exist_ok=True) + self.output.write_text(str(self.parameter)) +``` + +Options include +- `zntrack.deps()` for dependencies to other nodes. +- `zntrack.deps_path` for dependencies to files. +- `zntrack.params` for parameters. +- `zntrack.params_path()` for parameter files (yaml / json) +- `zntrack.outs_path()` for output files. +- `zntrack.outs()` for outputs that are not files. +- `zntrack.metrics()` dict output. +- `zntrack.metrics_path()` for metrics files. + +Special directory options include +- `zntrack.nwd` for the node working directory. diff --git a/zntrack/mcp/server.py b/zntrack/mcp/server.py new file mode 100644 index 00000000..2c277238 --- /dev/null +++ b/zntrack/mcp/server.py @@ -0,0 +1,450 @@ +# server.py + +import dataclasses +import importlib.metadata +import inspect +from collections import defaultdict +from pathlib import Path +from typing import get_type_hints + +from fastmcp import FastMCP + +from zntrack.config import FIELD_TYPE +from zntrack.entrypoints import get_registered_nodes + +mcp = FastMCP("ZnTrack 🚀") + + +@mcp.tool +def get_graph_getting_started() -> str: + """Get documentation on how to build a graph.""" + file = Path(__file__).parent / "resources" / "graph_getting_started.md" + return file.read_text() + + +@mcp.tool +def get_graph_with_groups() -> str: + """Get documentation on how to build a graph with groups.""" + file = Path(__file__).parent / "resources" / "graph_with_groups.md" + return file.read_text() + + +@mcp.tool +def get_node_getting_started() -> str: + """Get documentation on how to use ZnTrack nodes.""" + file = Path(__file__).parent / "resources" / "node_getting_started.md" + return file.read_text() + + +@mcp.tool +def get_package_info() -> dict[str, str]: + """Get all packages that provide ZnTrack Nodes.""" + nodes = get_registered_nodes("zntrack.nodes") + # get package description + package_info = {} + for package, _ in nodes.items(): + try: + metadata = importlib.metadata.metadata(package) + package_info[package] = metadata.get("Summary", "No description available.") + except importlib.metadata.PackageNotFoundError: + package_info[package] = "Package not found." + + return package_info + + +@mcp.tool +def get_node_list(package: str) -> list[str]: + """Get all nodes provided by a specific package.""" + nodes = get_registered_nodes("zntrack.nodes") + if package not in nodes: + return [f"Package '{package}' not found."] + return sorted(nodes[package]) + + +@mcp.tool +def get_interfaces_list(package: str) -> list[str]: + """Get interfaces that define how nodes can interact with each other.""" + interfaces = get_registered_nodes(group="zntrack.interfaces") + if package not in interfaces: + return [f"Package '{package}' not found."] + return sorted(interfaces[package]) + + +@mcp.tool +def get_interface_info(package: str, interface: str) -> dict: + """Get the source code of a specific ZnTrack interface.""" + interfaces = get_registered_nodes(group="zntrack.interfaces") + if package not in interfaces or interface not in interfaces[package]: + return {"error": f"Interface '{interface}' not found in package '{package}'."} + + try: + module = importlib.import_module(f"{package}.interfaces") + interface_class = getattr(module, interface) + source = inspect.getsource(interface_class) + return { + "source": source, + } + except Exception as e: + return {"error": str(e)} + + +@mcp.tool +def get_node_info(package: str, node: str, detailed: bool = False) -> dict: + """Get information about a specific ZnTrack node. + + Parameters + ---------- + package : str + The package name, e.g. "ipsuite" + node : str + The node class name, e.g. "ASEGeoOpt" + detailed : bool + If True, include detailed information about fields and methods. + """ + try: + module = importlib.import_module(package) + node_class = getattr(module, node) + except (ImportError, AttributeError) as e: + return {"error": str(e)} + + docs = node_class.__doc__ or "No documentation available." + if not detailed: + return { + "docs": docs, + "name": node, + "module": package, + } + fields_by_type = defaultdict(list) + type_hints = get_type_hints(node_class) + + # Collect dataclass field names + dataclass_field_names = {f.name for f in dataclasses.fields(node_class)} + for field in dataclasses.fields(node_class): + field_type = field.metadata.get(FIELD_TYPE) + if field_type is not None: + hint = type_hints.get(field.name, None) + fields_by_type[field_type].append((field.name, repr(hint))) + + # Collect other members + methods = { + "instance_methods": {}, + "class_methods": {}, + "static_methods": {}, + "properties": {}, + } + + for attr_name, attr in inspect.getmembers(node_class): + if attr_name.startswith("__") or attr_name in dataclass_field_names: + continue + + # Properties + if isinstance(attr, property): + return_type = get_type_hints(attr.fget).get("return", None) + methods["properties"][attr_name] = repr(return_type) + + # Class methods + elif inspect.ismethod(attr) and getattr(attr, "__self__", None) is node_class: + return_type = get_type_hints(attr).get("return", None) + methods["class_methods"][attr_name] = repr(return_type) + + # Static methods + elif isinstance(inspect.getattr_static(node_class, attr_name), staticmethod): + return_type = get_type_hints(attr).get("return", None) + methods["static_methods"][attr_name] = repr(return_type) + + # Instance methods + elif inspect.isfunction(attr): + return_type = get_type_hints(attr).get("return", None) + methods["instance_methods"][attr_name] = repr(return_type) + + return { + "docs": docs, + "name": node, + "module": package, + "fields": fields_by_type, + "methods": methods, + } + + +@mcp.tool +def get_docs_diffusion() -> str: + """Additional information when computing self diffusion.""" + return "It is important to run the simulation long enough. For water, at least 1 ns, for more viscous liquids, up to 50 ns or more " + + +# @mcp.resource("docs://build-workflow") +# def build_workflow() -> list[str]: +# """How to build a workflow with ZnTrack nodes.""" +# # TODO: setup a git repository, uv / git / dvc init ... +# steps = [ +# "check how zntrack graphs work via 'get_graph_getting_started'", +# "list all available packages that export nodes in the current environment via 'get_package_info'", +# "list all available nodes in a specific package that suites the task via 'get_node_list'", +# "select nodes that fit and get their information via 'get_node_info'", +# "propose a workflow by connecting nodes together", +# "check if the workflows complexity justifies using groups via 'get_graph_with_groups'", +# ] +# return steps + +# def analyze_node(path: str, name: str) -> dict: +# module = importlib.import_module(path) +# node_class = getattr(module, name) +# docs = node_class.__doc__ + +# fields_by_type = defaultdict(list) +# type_hints = get_type_hints(node_class) + +# # Collect dataclass field names +# dataclass_field_names = {f.name for f in dataclasses.fields(node_class)} +# for field in dataclasses.fields(node_class): +# field_type = field.metadata.get(FIELD_TYPE) +# if field_type is not None: +# hint = type_hints.get(field.name, None) +# fields_by_type[field_type].append((field.name, repr(hint))) + +# # Collect other members +# methods = { +# "instance_methods": {}, +# "class_methods": {}, +# "static_methods": {}, +# "properties": {}, +# } + +# for attr_name, attr in inspect.getmembers(node_class): +# if attr_name.startswith("__") or attr_name in dataclass_field_names: +# continue + +# # Properties +# if isinstance(attr, property): +# return_type = get_type_hints(attr.fget).get("return", None) +# methods["properties"][attr_name] = repr(return_type) + +# # Class methods +# elif inspect.ismethod(attr) and getattr(attr, "__self__", None) is node_class: +# return_type = get_type_hints(attr).get("return", None) +# methods["class_methods"][attr_name] = repr(return_type) + +# # Static methods +# elif isinstance(inspect.getattr_static(node_class, attr_name), staticmethod): +# return_type = get_type_hints(attr).get("return", None) +# methods["static_methods"][attr_name] = repr(return_type) + +# # Instance methods +# elif inspect.isfunction(attr): +# return_type = get_type_hints(attr).get("return", None) +# methods["instance_methods"][attr_name] = repr(return_type) + +# return { +# "docs": docs, +# "name": name, +# "module": path, +# "fields": fields_by_type, +# "methods": methods, +# } + + +# @mcp.tool +# def check_interface(interface_path: str, interface_name: str) -> dict[str, bool]: +# """Check all available nodes that implement a specific interface.""" +# """Check all available nodes that implement a specific interface.""" +# interface_module = importlib.import_module(interface_path) +# interface_class = getattr(interface_module, interface_name) + +# supported_nodes = {} + +# if not isinstance(interface_class, type) or not issubclass(interface_class, Protocol): +# raise TypeError(f"{interface_name} is not a Protocol.") + +# # Get required method names from the protocol +# required_attrs = { +# name: attr +# for name, attr in interface_class.__dict__.items() +# if callable(attr) and not name.startswith("_") +# } + +# registered_nodes = get_registered_nodes() +# # TODO: this might not be correct all the time. E.g. `ipsuite.MACEMPModel` has `HasAtoms` altough it should not +# for module_name, node_names in registered_nodes.items(): +# for node_name in node_names: +# full_name = f"{module_name}.{node_name}" +# try: +# node_module = importlib.import_module(module_name) +# node_class = getattr(node_module, node_name) + +# # Check that all protocol methods exist and are callable +# if not all( +# hasattr(node_class, name) and callable(getattr(node_class, name)) +# for name in required_attrs +# ): +# continue + +# for name, proto_func in required_attrs.items(): +# proto_sig = inspect.signature(proto_func) +# node_func = getattr(node_class, name, None) + +# if node_func is None: +# continue + +# try: +# node_sig = inspect.signature(node_func) +# except ValueError: +# continue + +# # You can go deeper here: check param names/types/return type compatibility +# # For now, we just check that all parameters are present +# if len(proto_sig.parameters) > len(node_sig.parameters): +# continue + +# supported_nodes[full_name] = True + +# except Exception: +# pass + +# return supported_nodes + + +# @mcp.tool +# def available_nodes() -> dict[str, list[str]]: +# """Get all available ZnTrack nodes in the current environment. + +# The nodes are sorted by their module names. +# """ +# from zntrack.entrypoints import get_registered_nodes + +# return get_registered_nodes() + + +# @mcp.tool +# def node_info(path: str, name: str) -> dict: +# """Get information about a specific ZnTrack node. + +# Attributes +# ---------- +# path : str +# The module path of the node, e.g. "zntrack.examples" +# name : str +# The name of the node, e.g. "ParamsToOuts" + +# """ +# try: +# return analyze_node(path, name) +# except (ImportError, AttributeError) as e: +# return {"error": str(e)} + + +# @mcp.tool +# def zntrack_documentation() -> dict[str, str]: +# """Get resources on how to build a graph.""" +# return { +# "How to build a graph": "docs://graph/getting-started", +# "How to include groups into a graph": "docs://graph/with-groups", +# "How to write a custom node": "docs://node/getting-started", +# } + + +# @mcp.resource("docs://graph/getting-started") +# def graph_getting_started() -> str: +# """Get documentation on how to build a graph.""" +# file = Path(__file__).parent / "resources" / "graph_getting_started.md" +# return file.read_text() + + +# @mcp.resource("docs://graph/with-groups") +# def graph_with_groups() -> str: +# """Get documentation on how to build a graph with groups.""" +# file = Path(__file__).parent / "resources" / "graph_with_groups.md" +# return file.read_text() + + +# @mcp.resource("docs://node/getting-started") +# def node_getting_started() -> str: +# """Get documentation on how to use ZnTrack nodes.""" +# file = Path(__file__).parent / "resources" / "node_getting_started.md" +# return file.read_text() + + +# @mcp.tool +# def get_project_groups(project_dir: str) -> list[tuple[str, ...]]: +# """List all groups that are in the current project. +# Group names are tuples of nested groups, like ('group1', 'subgroup1'). + +# Parameters +# ---------- +# project_dir : str +# The (absolute)path to "main.py" file containing "project = zntrack.Project()" instance. +# """ +# sys.path.insert(0, project_dir) +# from main import project + +# return list(project.groups.keys()) + + +# @mcp.tool +# def get_all_nodes(project_dir: str) -> list[str]: +# """List all nodes in the current project. + +# Parameters +# ---------- +# project_dir : str +# The (absolute)path to "main.py" file containing "project = zntrack.Project()" instance. +# """ +# sys.path.insert(0, project_dir) +# from main import project + +# return [x["value"].name for _, x in project.nodes(data=True)] + + +# @mcp.tool +# def get_nodes_in_group(group: tuple[str, ...], project_dir: str) -> dict: +# """List all nodes in a specific group.""" + +# sys.path.insert(0, project_dir) +# from main import project + +# try: +# node_names = [project.nodes[x]["value"].name for x in project.groups[group].uuids] +# return {"group": group, "nodes": node_names} +# except KeyError: +# return {"error": f"Group {group} not found."} + + +# @mcp.tool +# def get_connections(name: str, project_dir: str) -> dict: +# """Get all connections for a specific node.""" +# sys.path.insert(0, project_dir) +# from main import project + +# node_uuid = [uuid for uuid, x in project.nodes(data=True) if x["value"].name == name][ +# 0 +# ] +# if not node_uuid: +# return {"error": f"Node {name} not found."} +# successors_uuid = list(project.successors(node_uuid)) +# predecessors_uuid = list(project.predecessors(node_uuid)) + +# successors = [project.nodes[uuid]["value"].name for uuid in successors_uuid] +# predecessors = [project.nodes[uuid]["value"].name for uuid in predecessors_uuid] + +# return { +# "node": name, +# "successors": successors, +# "predecessors": predecessors, +# } + + +# @mcp.tool +# def get_node_by_name(name: str, project_dir: str) -> dict: +# """Get a node by its name.""" +# import zntrack + +# try: +# node = zntrack.from_rev(name, remote=project_dir) +# except Exception as e: +# return {"error": str(e)} +# return { +# "cls": node.__class__.__name__, +# "module": node.__module__, +# } + +if __name__ == "__main__": + mcp.run()